(3R)-1-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]piperidin-1-ium-3-carboxamide

C17H27N5O2+2 — CID 8545528

IUPAC(3R)-1-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]piperidin-1-ium-3-carboxamide
SMILESNC(=O)[C@@H]1CCC[NH+](CC(=O)N2CCN(c3cccc[nH+]3)CC2)C1
InChIInChI=1S/C17H25N5O2/c18-17(24)14-4-3-7-20(12-14)13-16(23)22-10-8-21(9-11-22)15-5-1-2-6-19-15/h1-2,5-6,14H,3-4,7-13H2,(H2,18,24)/p+2/t14-/m1/s1
InChIKeyZZCDBDXWIVQUEN-CQSZACIVSA-P
MW333.44 g/mol
LogP-2.07
Rot. Bonds4

About (3R)-1-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]piperidin-1-ium-3-carboxamide

(3R)-1-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]piperidin-1-ium-3-carboxamide (PubChem CID 8545528) has the molecular formula C17H27N5O2+2 and a molecular weight of 333.44 g/mol. Its IUPAC name is (3R)-1-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]piperidin-1-ium-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]piperidin-1-ium-3-carboxamide
PubChem CID8545528
Molecular FormulaC17H27N5O2+2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC Name(3R)-1-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]piperidin-1-ium-3-carboxamide
SMILESNC(=O)[C@@H]1CCC[NH+](CC(=O)N2CCN(c3cccc[nH+]3)CC2)C1
InChIInChI=1S/C17H25N5O2/c18-17(24)14-4-3-7-20(12-14)13-16(23)22-10-8-21(9-11-22)15-5-1-2-6-19-15/h1-2,5-6,14H,3-4,7-13H2,(H2,18,24)/p+2/t14-/m1/s1
InChIKeyZZCDBDXWIVQUEN-CQSZACIVSA-P
XLogP-2.07
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 5-2.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R)-1-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]piperidin-1-ium-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(3S)-1-[2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetyl]piperidine-3-carboxamide
CID 8616170
1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-4-pyrrolidin-1-ylbutane-1,4-dione
CID 7324529
1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone
CID 8595538
2-(2-chloro-6-fluorophenyl)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone
CID 8004062
2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone
CID 9135922
1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-(4-pyridin-1-ium-2-ylpiperazin-1-yl)pentane-1,5-dione
CID 7332864
(3R)-1-[(2-chlorophenyl)methyl]piperidin-1-ium-3-carboxamide
CID 6962116
1-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]piperidin-1-ium-4-carboxamide
CID 7998596
(3R)-1-[2-(2,6-difluoroanilino)-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 9305502
cyclopropyl-[(4-fluorophenyl)methyl]-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]azanium
CID 8906582
(3R)-1-[2-oxo-2-(3-phenylpropylamino)ethyl]piperidin-1-ium-3-carboxamide
CID 9305773
(3R)-1-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]piperidin-1-ium-3-carboxamide
CID 8545953

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]piperidin-1-ium-3-carboxamide?
The IUPAC name of (3R)-1-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]piperidin-1-ium-3-carboxamide (CID 8545528) is (3R)-1-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]piperidin-1-ium-3-carboxamide.
What is the SMILES notation for (3R)-1-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]piperidin-1-ium-3-carboxamide?
The canonical SMILES for (3R)-1-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]piperidin-1-ium-3-carboxamide is NC(=O)[C@@H]1CCC[NH+](CC(=O)N2CCN(c3cccc[nH+]3)CC2)C1.
What is the InChIKey of (3R)-1-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]piperidin-1-ium-3-carboxamide?
The InChIKey is ZZCDBDXWIVQUEN-CQSZACIVSA-P. The full InChI is InChI=1S/C17H25N5O2/c18-17(24)14-4-3-7-20(12-14)13-16(23)22-10-8-21(9-11-22)15-5-1-2-6-19-15/h1-2,5-6,14H,3-4,7-13H2,(H2,18,24)/p+2/t14-/m1/s1.
What are the key properties of (3R)-1-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]piperidin-1-ium-3-carboxamide?
(3R)-1-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]piperidin-1-ium-3-carboxamide has a molecular weight of 333.44 g/mol, XLogP of -2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-oxo-2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethyl]piperidin-1-ium-3-carboxamide is sourced from PubChem (CID 8545528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).